the restart file. It wasn't in case of errors reading the file, yielding a
rather mysterious "seqopn error: can't open a connected unit" later when
writing the restart file. 2) Mismatch between the formats of the restart
file in electrons and in c_bands (EXX only) was leading to many occurrences
of case 1)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6641 c92efa57-630b-4861-b058-cf58834340f0
of array elements, not as the number of real numbers in the array as in all
other "nword*" everywhere else. Hence the factor 2 when usd in "davcio"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6632 c92efa57-630b-4861-b058-cf58834340f0
as the usual two-index array evc(2*npwx,nbnd), no longer as a
different three-index array evc_nc(npwx,2,nbnd).
I am not really sure that this way is better than the previous
one: sometimes it is more convenient, sometimes it is less, but
I think that having the same array makes easier the transition
to a code that keeps everything in memory. Apologies to anybody
preferring three indices: anyway the physical memory layout
hasn't changed, so the transition from three-index to two-index
arrays shouldn't be a major problem
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3572 c92efa57-630b-4861-b058-cf58834340f0
all files open by seqopn.f90 and diropn.f90 in the TMP_DIR have the
general form "prefix"."extension" where extension is the only part of
the filename passed as an argument. This should avoid conflicts between
different jobs running at the same time and sharing the same TMP_DIR
(provided they have different prefixes ...)
All examples (from 1 to 26) give the same output as before on my pc.
Please let me know if you notice unexpected behaviours.
stefano
PS: example26 apparently does nothing (even giving the command run_example 7)..
As it uses cp.x which does not use seqopn/diropn routines this behaviour
cannot be due to the present changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1963 c92efa57-630b-4861-b058-cf58834340f0
PP : added the possibility to plot the magnetization in the
noncolinear case (ADC)
PWNC : clean up. openfil, restart, punch, read_conf_from_file,
write_conf_to_file, restart_in_electrons, merged
with those in PW. (ADC)
io_base : noncolin, lspinorb saved in restart file.(ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file
From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
- ^M removed from pseudo files
- wavefunctions arrais moved to module
wavefunctions_module, common to all codes
this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
added to lib/lapack.f lib/lapack_ibm.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.
use: cvs update -d
there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
giannozz